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Nd3DyMg3

Alexandria ALEX

Alex-ID: agm005993199 · Space group: Cmmm (#65)

Basic Information

Formula
Nd3DyMg3
Alex-ID
agm005993199
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
437.61
ų
Cell a
7.8517
Å
Cell b
7.8517
Å
Cell c
7.1075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3DyMg3
Nd
6.00 · 42.9%
Dy
2.00 · 14.3%
Mg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1591
eV/atom
Formation energy
0.0686
eV/atom
Corrected total energy
-46.4492
eV
Raw total energy
-46.4492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
11.8109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Nd2DyMg3 NdDy8 NdMg

Computed at

2023-08-07 20:49:04.081268

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005993199).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005993199
data_agm005993199
_cell_length_a     7.85167
_cell_length_b     7.85167
_cell_length_c     7.10750
_cell_angle_alpha  89.99621
_cell_angle_beta   89.99620
_cell_angle_gamma  92.89006
_cell_volume       437.61097
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.00001 0.00001 0.75337 1.00000
  Nd2 Nd 0.49997 0.00003 0.25399 1.00000
  Nd3 Nd 0.00003 0.49997 0.25399 1.00000
  Nd4 Nd 0.50003 0.99997 0.74601 1.00000
  Nd5 Nd 0.99997 0.50003 0.74601 1.00000
  Nd6 Nd 0.99999 0.99999 0.24663 1.00000
  Dy1 Dy 0.31335 0.31335 0.99990 1.00000
  Dy2 Dy 0.68665 0.68665 0.00010 1.00000
  Mg1 Mg 0.27961 0.27961 0.49999 1.00000
  Mg2 Mg 0.32182 0.67818 0.50000 1.00000
  Mg3 Mg 0.67818 0.32182 0.50000 1.00000
  Mg4 Mg 0.25677 0.74323 1.00000 1.00000
  Mg5 Mg 0.74323 0.25677 0.00000 1.00000
  Mg6 Mg 0.72039 0.72039 0.50001 1.00000
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